# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Co-Cr # implementation = 2024--Mendelev-M-I--Ni-Co-Cr--LAMMPS--ipr1 # composition = Cr # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-11-27 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 4.793399115e+05 nan 0.78 nan nan nan nan nan nan nan nan 3.416636194e+05 nan 0.80 nan nan nan nan nan nan nan nan 2.451080489e+05 nan 0.82 nan nan nan nan nan 9.477364820e+04 nan nan 1.769024714e+05 nan 0.84 nan nan nan nan nan 6.849619152e+04 nan nan 1.283958335e+05 nan 0.86 nan nan nan nan nan 4.975713039e+04 nan nan 9.367943222e+04 nan 0.88 nan nan nan nan nan 3.631715173e+04 nan nan 6.868494001e+04 nan 0.90 nan nan nan nan nan 2.662596275e+04 nan nan 5.058969709e+04 nan 0.92 nan nan nan 6.296866959e+05 6.296881834e+05 1.960291327e+04 nan nan 3.742099082e+04 1.384424609e+05 0.94 nan 1.036519984e+05 nan 4.763859683e+05 4.763869196e+05 1.448966905e+04 1.104692225e+05 nan 2.779056251e+04 1.038339495e+05 0.96 nan 7.804938280e+04 nan 3.620335917e+05 3.620342464e+05 1.075054209e+04 8.322554123e+04 nan 2.071528070e+04 7.819795759e+04 0.98 nan 5.899735459e+04 nan 2.763043544e+05 2.763049705e+05 8.005093395e+03 6.294353178e+04 nan 1.549487839e+04 5.911933308e+04 1.00 nan 4.475692599e+04 nan 2.117268464e+05 2.117275843e+05 5.981722939e+03 4.777729232e+04 nan 1.162766011e+04 4.485799950e+04 1.02 nan 3.406839097e+04 nan 1.628614684e+05 1.628623231e+05 4.485195844e+03 3.638893026e+04 nan 8.752086327e+03 3.415293272e+04 1.04 nan 2.601412669e+04 8.595441441e+04 1.257254859e+05 1.257262901e+05 3.374573474e+03 2.780348878e+04 9.662740040e+04 6.606355864e+03 2.608551668e+04 1.06 9.738639406e+04 1.992230816e+04 6.641884626e+04 9.738756575e+04 9.738816520e+04 2.547743642e+03 2.130694858e+04 7.472388441e+04 5.000058071e+03 1.998323376e+04 1.08 7.567845572e+04 1.529862244e+04 5.148332899e+04 7.567915373e+04 7.567949312e+04 1.930319631e+03 1.637383061e+04 5.796734424e+04 3.793950857e+03 1.535121387e+04 1.10 5.898790236e+04 1.177767185e+04 4.002330429e+04 5.898804396e+04 5.898819306e+04 1.467937239e+03 1.261558157e+04 4.510158448e+04 2.885770561e+03 1.182362961e+04 1.12 4.610989641e+04 9.088120503e+03 3.119975370e+04 4.610970466e+04 4.610977189e+04 1.120647674e+03 9.743496242e+03 3.518904869e+04 2.200086699e+03 9.128865186e+03 1.14 3.614033121e+04 7.027614057e+03 2.438396939e+04 3.614009956e+04 3.614015334e+04 8.590089073e+02 7.542186436e+03 2.752688403e+04 1.681047431e+03 7.064383611e+03 1.16 2.839795151e+04 5.444658916e+03 1.910297442e+04 2.839787898e+04 2.839795984e+04 6.613373939e+02 5.850345334e+03 2.158590611e+04 1.287226547e+03 5.478495592e+03 1.18 2.236726781e+04 4.225461499e+03 1.499934824e+04 2.236740501e+04 2.236752978e+04 5.115408404e+02 4.546702379e+03 1.696602983e+04 9.877497125e+02 4.257170462e+03 1.20 1.765657657e+04 3.284214057e+03 1.180189203e+04 1.765686245e+04 1.765701679e+04 3.976668710e+02 3.539769232e+03 1.336354244e+04 7.595376386e+02 3.314399791e+03 1.22 1.396708455e+04 2.555976034e+03 9.304061877e+03 1.396739820e+04 1.396755414e+04 3.108099884e+02 2.760300264e+03 1.054699289e+04 5.852739886e+02 2.585038790e+03 1.24 1.107005194e+04 1.991439848e+03 7.347991444e+03 1.107028928e+04 1.107042719e+04 2.443131573e+02 2.155668027e+03 8.339403864e+03 4.519256651e+02 2.019586907e+03 1.26 8.789780295e+03 1.553026027e+03 5.812627433e+03 8.789897918e+03 8.790007713e+03 1.931870542e+02 1.685677706e+03 6.605036139e+03 3.497129781e+02 1.580318484e+03 1.28 6.990844742e+03 1.211977638e+03 4.604879484e+03 6.990858415e+03 6.990941087e+03 1.536931311e+02 1.319671416e+03 5.239414664e+03 2.712276226e+02 1.238391273e+03 1.30 5.568476105e+03 9.462486654e+02 3.652912259e+03 5.568445878e+03 5.568513541e+03 1.230250618e+02 1.034156911e+03 4.161854503e+03 2.108457725e+02 9.716545849e+02 1.32 4.441504573e+03 7.389219348e+02 2.901100830e+03 4.441500094e+03 4.441567445e+03 9.906682631e+01 8.110865960e+02 3.309926642e+03 1.642949539e+02 7.632312192e+02 1.34 3.546867406e+03 5.769919084e+02 2.306277095e+03 3.546929036e+03 3.547002440e+03 8.022825294e+01 6.365587484e+02 2.635176346e+03 1.283211266e+02 6.001400143e+02 1.36 2.835435882e+03 4.504124317e+02 1.834858434e+03 2.835546843e+03 2.835619209e+03 6.530370664e+01 4.998348694e+02 2.099879658e+03 1.004507305e+02 4.723503927e+02 1.38 2.268788090e+03 3.513913937e+02 1.460658826e+03 2.268900624e+03 2.268957226e+03 5.337556651e+01 3.926012273e+02 1.674563238e+03 7.880298439e+01 3.720844182e+02 1.40 1.816786554e+03 2.738773290e+02 1.163227203e+03 1.816854789e+03 1.816881244e+03 4.375561355e+01 3.084141437e+02 1.336143009e+03 6.193898334e+01 2.933019014e+02 1.42 1.455727143e+03 2.131703403e+02 9.265651374e+02 1.455728893e+03 1.455719979e+03 3.593783898e+01 2.422735685e+02 1.066499284e+03 4.875978327e+01 2.313086686e+02 1.44 1.166917943e+03 1.656246573e+02 7.381083610e+02 1.166865676e+03 1.166830429e+03 2.955180398e+01 1.902774142e+02 8.513877517e+02 3.842665802e+01 1.824533060e+02 1.46 9.356074338e+02 1.284108037e+02 5.879416549e+02 9.355305848e+02 9.354852866e+02 2.431284131e+01 1.493493007e+02 6.795890040e+02 3.029043850e+01 1.439022285e+02 1.48 7.501366722e+02 9.930580737e+01 4.682115954e+02 7.500611490e+02 7.500198933e+02 1.999495101e+01 1.170886334e+02 5.422462244e+02 2.383845014e+01 1.134519070e+02 1.50 6.012643251e+02 7.652978570e+01 3.726862691e+02 6.012084562e+02 6.011788938e+02 1.641657614e+01 9.164199373e+01 4.323561383e+02 1.867894294e+01 8.937145407e+01 1.52 4.816604444e+02 5.872312757e+01 2.964233749e+02 4.816368322e+02 4.816217225e+02 1.343080651e+01 7.156333460e+01 3.443806064e+02 1.453570242e+01 7.030188232e+01 1.54 3.855121257e+02 4.482199598e+01 2.355031560e+02 3.855232588e+02 3.855227610e+02 1.091798576e+01 5.571971549e+01 2.739378742e+02 1.119540858e+01 5.518201058e+01 1.56 3.081969215e+02 3.399185613e+01 1.868183013e+02 3.082379907e+02 3.082531031e+02 8.782610941e+00 4.322047272e+01 2.175470367e+02 8.490033122e+00 4.317810179e+01 1.58 2.460248029e+02 2.557941548e+01 1.478771942e+02 2.460911121e+02 2.461245041e+02 6.950938493e+00 3.336674345e+01 1.724300641e+02 6.285014805e+00 3.363243185e+01 1.60 1.960486674e+02 1.907120218e+01 1.167193681e+02 1.961334661e+02 1.961844705e+02 5.369118954e+00 2.560380400e+01 1.363659979e+02 4.474622185e+00 2.603338548e+01 1.62 1.559139795e+02 1.405289545e+01 9.181608063e+01 1.560036516e+02 1.560654014e+02 4.001493475e+00 1.949051740e+01 1.075746955e+02 2.978747906e+00 1.998771598e+01 1.64 1.237208116e+02 1.016494798e+01 7.194638706e+01 1.237972167e+02 1.238590550e+02 2.822835498e+00 1.467772543e+01 8.462078920e+01 1.737202399e+00 1.518242617e+01 1.66 9.792728049e+01 7.153035753e+00 5.612325728e+01 9.797455979e+01 9.802617112e+01 1.810866235e+00 1.088923686e+01 6.634654173e+01 7.039106800e-01 1.136171957e+01 1.68 7.728739422e+01 4.817518311e+00 4.354916827e+01 7.729756682e+01 7.733117527e+01 9.467525784e-01 7.908090230e+00 5.181868442e+01 -1.554714939e-01 8.320542275e+00 1.70 6.079293742e+01 2.999975427e+00 3.358398934e+01 6.076822985e+01 6.077965192e+01 2.175169889e-01 5.563507548e+00 4.028526416e+01 -8.687622733e-01 5.896645726e+00 1.72 4.763022775e+01 1.578633168e+00 2.571682270e+01 4.757861623e+01 4.756691692e+01 -3.845087180e-01 3.709940084e+00 3.114302106e+01 -1.461021000e+00 3.964449906e+00 1.74 3.714197152e+01 4.599542083e-01 1.953188738e+01 3.707359492e+01 3.704083023e+01 -8.723870547e-01 2.234360553e+00 2.390908321e+01 -1.955573373e+00 2.424545139e+00 1.76 2.879601754e+01 -4.267501271e-01 1.468731253e+01 2.872228703e+01 2.867361819e+01 -1.264817299e+00 1.051518843e+00 1.818545422e+01 -2.372071315e+00 1.195919395e+00 1.78 2.216347913e+01 -1.131249451e+00 1.090386995e+01 2.209623459e+01 2.203901440e+01 -1.580549964e+00 9.449427322e-02 1.363531692e+01 -2.724233265e+00 2.133472299e-01 1.80 1.690231690e+01 -1.688966474e+00 7.954669466e+00 1.685196089e+01 1.679390966e+01 -1.836461744e+00 -6.882508945e-01 1.003072357e+01 -3.019748643e+00 -5.748343929e-01 1.82 1.270350164e+01 -2.133632095e+00 5.630403647e+00 1.267502653e+01 1.262222619e+01 -2.059718989e+00 -1.349552072e+00 7.177497627e+00 -3.271941664e+00 -1.229867387e+00 1.84 9.336922534e+00 -2.495106945e+00 3.771952047e+00 9.326875863e+00 9.282296952e+00 -2.267917948e+00 -1.925432926e+00 4.918903670e+00 -3.488504265e+00 -1.795669176e+00 1.86 6.653864690e+00 -2.794748722e+00 2.282605737e+00 6.654011820e+00 6.618537934e+00 -2.460913625e+00 -2.427695160e+00 3.136069244e+00 -3.667032212e+00 -2.286422579e+00 1.88 4.524779175e+00 -3.050475207e+00 1.089906266e+00 4.527688912e+00 4.502254379e+00 -2.638583799e+00 -2.862586438e+00 1.728873067e+00 -3.807797752e+00 -2.712651324e+00 1.90 2.839094466e+00 -3.276063564e+00 1.374721027e-01 2.840567658e+00 2.826653971e+00 -2.800457768e+00 -3.233116051e+00 6.149178779e-01 -3.915201001e+00 -3.081693239e+00 1.92 1.504164184e+00 -3.481012066e+00 -6.205966322e-01 1.504032119e+00 1.502916480e+00 -2.945030950e+00 -3.542018555e+00 -2.713669246e-01 -3.995840070e+00 -3.398566765e+00 1.94 4.442899285e-01 -3.670970880e+00 -1.221702289e+00 4.460568684e-01 4.582082851e-01 -3.070687393e+00 -3.795084915e+00 -9.801552845e-01 -4.056206289e+00 -3.666044449e+00 1.96 -4.001033269e-01 -3.848845428e+00 -1.700460330e+00 -3.920600191e-01 -3.675711802e-01 -3.178571032e+00 -4.000543488e+00 -1.549845368e+00 -4.101850941e+00 -3.884021487e+00 1.98 -1.074505379e+00 -4.016194202e+00 -2.088056443e+00 -1.057454282e+00 -1.023055522e+00 -3.272063744e+00 -4.167126786e+00 -2.010935909e+00 -4.136474597e+00 -4.050086336e+00 2.00 -1.614939032e+00 -4.173924625e+00 -2.410798722e+00 -1.588737966e+00 -1.547885942e+00 -3.355369269e+00 -4.303025534e+00 -2.388067750e+00 -4.162105602e+00 -4.165876327e+00 2.02 -2.051510140e+00 -4.322699103e+00 -2.690099903e+00 -2.017774093e+00 -1.973926437e+00 -3.431588540e+00 -4.415376144e+00 -2.701268212e+00 -4.180253016e+00 -4.239883299e+00 2.04 -2.408902012e+00 -4.462944112e+00 -2.942531252e+00 -2.369399924e+00 -2.324771152e+00 -3.501964800e+00 -4.509978359e+00 -2.965939179e+00 -4.192960589e+00 -4.283170675e+00 2.06 -2.706829799e+00 -4.594423020e+00 -3.179309224e+00 -2.663094339e+00 -2.618693497e+00 -3.565642324e+00 -4.590966507e+00 -3.193364976e+00 -4.202493955e+00 -4.306843422e+00 2.08 -2.960884227e+00 -4.716248844e+00 -3.406456201e+00 -2.914450482e+00 -2.870765979e+00 -3.619622069e+00 -4.660768473e+00 -3.392839518e+00 -4.210393557e+00 -4.320623821e+00 2.10 -3.183175440e+00 -4.827344778e+00 -3.625426111e+00 -3.135785561e+00 -3.093213488e+00 -3.659930604e+00 -4.720031354e+00 -3.572475506e+00 -4.217011412e+00 -4.331858662e+00 2.12 -3.382658570e+00 -4.926006124e+00 -3.835131152e+00 -3.336379303e+00 -3.295498946e+00 -3.684226205e+00 -4.768287776e+00 -3.738614827e+00 -4.221485115e+00 -4.344878546e+00 2.14 -3.565128072e+00 -5.011657552e+00 -4.034032657e+00 -3.522287922e+00 -3.484101003e+00 -3.692567418e+00 -4.805709197e+00 -3.895120286e+00 -4.221658396e+00 -4.360854838e+00 2.16 -3.732783297e+00 -5.084964434e+00 -4.220913102e+00 -3.696060797e+00 -3.662345648e+00 -3.686859056e+00 -4.833101177e+00 -4.042984394e+00 -4.214180565e+00 -4.377563830e+00 2.18 -3.885706200e+00 -5.146780969e+00 -4.394889696e+00 -3.858002918e+00 -3.831353693e+00 -3.669912817e+00 -4.851114768e+00 -4.182078609e+00 -4.195757384e+00 -4.390956636e+00 2.20 -4.025605723e+00 -5.198328823e+00 -4.555491053e+00 -4.009170589e+00 -3.992141365e+00 -3.644862723e+00 -4.859580741e+00 -4.312989469e+00 -4.164375600e+00 -4.399258224e+00 2.22 -4.155273938e+00 -5.240910189e+00 -4.702645904e+00 -4.151195551e+00 -4.145620478e+00 -3.614322809e+00 -4.858055204e+00 -4.436662689e+00 -4.119713453e+00 -4.402859432e+00 2.24 -4.277331005e+00 -5.275632538e+00 -4.836596721e+00 -4.285597862e+00 -4.292278452e+00 -3.580101570e+00 -4.846940300e+00 -4.553802377e+00 -4.062873466e+00 -4.403366904e+00 2.26 -4.393586736e+00 -5.303510034e+00 -4.957700364e+00 -4.413361045e+00 -4.431992640e+00 -3.543402015e+00 -4.828299321e+00 -4.664883163e+00 -3.995987313e+00 -4.402947038e+00 2.28 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